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539fd060c2
add from __future__ import print statement -> print() function xrange -> range map() -> list(map()) range() -> list(range()) StandardError -> Exception
12 lines
258 B
Python
12 lines
258 B
Python
# simple test of pair tool
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# requires files/data.rhodo
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p = pair("lj/charmm/coul/charmm")
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d = data("files/data.rhodo")
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p.coeff(d)
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p.init(8.0,10.0)
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ev,ec = p.single(5.0,1,2,0.5,-0.5)
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print("Energies",ev,ec)
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print("all done ... type CTRL-D to exit Pizza.py")
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